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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL204021
CHEMBL204021
Compound Name DARAPLADIB
ChEMBL Synonyms SB-480848 | DARAPLADIB
Max Phase 3
Trade Names
Molecular Formula C36H38F4N4O2S

Additional synonyms for CHEMBL204021 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)CN3C4=C(CCC4)C ...
Download SMILES
Standard InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13 ...
Download InChI
Standard InChI Key WDPFJWLDPVQCAJ-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL204021

Molecule Features

CHEMBL204021 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
LDL-associated phospholipase A2 inhibitor LDL-associated phospholipase A2 PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ATHEROSCLEROSISD050197EFO:0003914ATHEROSCLEROSIS3ClinicalTrials
ACUTE CORONARY SYNDROMED054058EFO:0005672ACUTE CORONARY SYNDROME3ClinicalTrials
DIABETIC RETINOPATHYD003930EFO:0003770DIABETIC RETINOPATHY2ClinicalTrials

Clinical Data

ClinicalTrials.gov DARAPLADIB
The Cochrane Collaboration DARAPLADIB

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
666.8 666.2652 7.71 14 81.52 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 2 6 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.03 5.12 3.59 3 47 0.16

Structural Alerts

There are 2 structural alerts for CHEMBL204021. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WDPFJWLDPVQCAJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL204021



ACToR 356057-34-6
BindingDB 50125265
Brenda 159549 80227
DrugBank DB06311
EPA CompTox Dashboard DTXSID70189073
FDA SRS UI1U1MYH09
Guide to Pharmacology 6696
IBM Patent System 20E42564D4690C09932DF4067C131173
LINCS LSM-45613
MolPort MolPort-019-996-296
Nikkaji J2.802.528I J2.011.567J
PDBe 5HV
PharmGKB PA165884699
PubChem 9939609
PubChem: Drugs of the Future 123055336
PubChem: Thomson Pharma 14912817
SureChEMBL SCHEMBL2742709
ZINC ZINC000003842798

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/WDPFJWLDPVQCAJ-UHFFFAOYSA-N spacer
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